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Materials Data on Nb8Zn4C3 by Materials Project

Nb8Zn4C3 is H-Phase-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to four equivalent Zn and three C atoms. There are two shorter (2.78 Å) and two longer (3.06 Å) Nb–Zn bond lengths. There are two shorter (2.26 Å) and one longer (2.28 Å) Nb–C bond lengths. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form face-sharing CNb6 octahedra. In the second C site, C is bonded to six equivalent Nb atoms to form a mixture of face and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.

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Materials Data on Sr2Li2Nb3O10 by Materials Project

Li2Sr2Nb3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.68 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.04 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and two equivalent Nb+4.67+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiNb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids.

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Materials Data on Li6La3Nb2O12 by Materials Project

Li6La3Nb2O12 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.61 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.62 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.08 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the third O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–57°.

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Materials Data on Nb3Ge by Materials Project

Nb3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Ge atoms. There are one shorter (2.67 Å) and one longer (2.72 Å) Nb–Ge bond lengths. In the second Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.73 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.62–2.84 Å. Ge is bonded in a 9-coordinate geometry to nine Nb atoms.

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Materials Data on Na(NbS2)2 by Materials Project

Na(NbS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbS2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.82 Å) and three longer (2.83 Å) Na–S bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of corner, edge, and face-sharing SNa3Nb3 octahedra. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

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Materials Data on Nb2CuS4 by Materials Project

Nb2CuS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.43–2.72 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.42–2.66 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom.

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Materials Data on Nb4CuSe8 by Materials Project

Nb4CuSe8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4CuSe8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent CuSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Nb–Se bond distances ranging from 2.61–2.65 Å. In the second Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent CuSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids, edges with two equivalent CuSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.58–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nb+3.75+ and one Cu1+ atom to form distorted corner-sharing SeNb3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+3.75+ and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb+3.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+3.75+ atoms.

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Materials Data on Na(NbSe2)2 by Materials Project

Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.96 Å) and three longer (2.97 Å) Na–Se bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 octahedra. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

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Materials Data on Nb5Ga3 by Materials Project

Nb5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Ga atoms. Both Nb–Nb bond lengths are 2.65 Å. All Nb–Ga bond lengths are 2.74 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.69–2.90 Å. Ga is bonded in a 9-coordinate geometry to nine Nb atoms.

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Materials Data on Nb2CuSe4 by Materials Project

Nb2CuSe4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2CuSe4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.34 Å) and three longer (2.44 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom.

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Materials Data on Ti5Nb5Ge6 by Materials Project

Ti5Nb5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.58–2.84 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.84 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–2.75 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.63–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Ti and six Nb atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Nb atoms.

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Materials Data on Nb7(B4Ru3)2 by Materials Project

Nb7(Ru3B4)2 crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve equivalent B atoms to form face-sharing NbB12 cuboctahedra. All Nb–B bond lengths are 2.44 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six equivalent Ru and five B atoms. There are four shorter (2.78 Å) and two longer (2.88 Å) Nb–Ru bond lengths. There are four shorter (2.38 Å) and one longer (2.71 Å) Nb–B bond lengths. Ru is bonded in a 2-coordinate geometry to six equivalent Nb and three B atoms. There are two shorter (2.24 Å) and one longer (2.54 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, one Ru, and two equivalent B atoms. Both B–B bond lengths are 1.87 Å.

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Materials Data on MgNb3 by Materials Project

MgNb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms. There are eight shorter (2.90 Å) and six longer (3.34 Å) Mg–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Nb atoms.

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Materials Data on NaNb7V2O14 by Materials Project

NaNb7V2O14 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six equivalent NbO5 square pyramids, edges with three equivalent NbO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.85 Å) and six longer (3.05 Å) Na–O bond lengths. There are two inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with six equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.92 Å) and two longer (2.08 Å) Nb–O bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.05–2.33 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO5 square pyramids, corners with three equivalent NbO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one VO6 octahedra. There are three shorter (1.99 Å) and three longer (2.12 Å) V–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb+3.29+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Nb+3.29+, and two equivalent V2+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.29+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb+3.29+, and one V2+ atom.

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Materials Data on Nb4AlN3 by Materials Project

Nb4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six N atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. There are three shorter (2.21 Å) and three longer (2.24 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Nb–Al bond lengths are 2.83 Å. All Nb–N bond lengths are 2.23 Å. Al is bonded to six equivalent Nb and six equivalent Al atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent AlNb6Al6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb6Al6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with six equivalent AlNb6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–Al bond lengths are 3.01 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Nb atoms to form a mixture of corner, edge, and face-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with three equivalent AlNb6Al6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with three equivalent AlNb6Al6 cuboctahedra, edges with six equivalent NNb6 octahedra, and a faceface with one NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°.

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Materials Data on MgNb3 by Materials Project

MgNb3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Nb atoms to form distorted MgNb12 cuboctahedra that share corners with four equivalent MgNb12 cuboctahedra, corners with eight equivalent NbMg4Nb8 cuboctahedra, edges with eight equivalent MgNb12 cuboctahedra, faces with four equivalent MgNb12 cuboctahedra, and faces with six equivalent NbMg4Nb8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (3.16 Å) Mg–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Mg and eight equivalent Nb atoms to form NbMg4Nb8 cuboctahedra that share corners with four equivalent NbMg4Nb8 cuboctahedra, corners with eight equivalent MgNb12 cuboctahedra, edges with eight equivalent NbMg4Nb8 cuboctahedra, faces with four equivalent NbMg4Nb8 cuboctahedra, and faces with six equivalent MgNb12 cuboctahedra. All Nb–Nb bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent Nb atoms.

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Materials Data on Sr6Nb7O21 by Materials Project

Sr6Nb7O21 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.90 Å. There are two inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two equivalent Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms.

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Materials Data on K2(NbS2)3 by Materials Project

K2(NbS2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.14 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are five shorter (2.50 Å) and one longer (2.51 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids.

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